Molecular Structure of Sirius supra blue fgl-CF stain (CAS NO.3626-29-7):
IUPAC Name: disodium 3,10-dianilino-6,13-dichloro-[1,4]benzoxazino[2,3-b]phenoxazine-2,9-disulfonate
Empirical Formula: C30H16Cl2N4Na2O8S2
Molecular Weight: 741.4856
ACD/LogP: 4.97
of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 0.47
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
H bond acceptors: 12
H bond donors: 4
Freely Rotating Bonds: 6
Polar Surface Area: 175.16 Å2
InChI
InChI=1/C30H18Cl2N4O8S2.2Na/c31-25-28-30(44-22-12-20(34-16-9-5-2-6-10-16)24(46(40,41)42)14-18(22)36-28)26(32)27-29(25)43-21-11-19(33-15-7-3-1-4-8-15)23(45(37,38)39)13-17(21)35-27;;/h1-14,33-34H,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
Smiles
c12c(Cl)c3=Nc4cc(c(cc4Oc3c(c2=Nc2c(O1)cc(Nc1ccccc1)c(S(=O)(=O)[O-])c2)Cl)Nc1ccccc1)S(=O)([O-])=O.[Na+].[Na+]
EINECS: 229-417-8
Product Categories: Organics
Sirius supra blue fgl-CF stain , with CAS number of 3626-29-7, can be called 2,9-triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis(phenylamino)-, sodium salt (1:2) ; Disodium 3,10-dianilino-6,13-dichloro[1,4]benzoxazino[2,3-b]phenoxazine-2,9-disulfonate ; 2,9-Triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis(phenylamino)-, disodium salt ; disodium 6,13-dichloro-3,10-bis(phenylamino)triphenodioxazine-2,9-disulphonate .
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View